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PUBCHEM-ZINC00638654

 MMsINC code: MMs02717545
Type: Neutral
Formula: C20H22ClN5O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)c2nc(N)c3cc(OC)c(OC)cc3n2)cc1
InChI:   InChI=1/C20H22ClN5O4S/c1-29-17-11-15-16(12-18(17)30-2)23-20(24-19(15)22)25-7-9-26(10-8-25)31(27,28)14-5-3-13(21)4-6-14/h3-6,11-12H,7-10H2,1-2H3,(H2,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.946 g/mol  logS: -5.3875  SlogP: 2.3935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027356  Sterimol/B1: 3.9146  Sterimol/B2: 3.92714  Sterimol/B3: 4.28961
  Sterimol/B4: 7.39584  Sterimol/L: 21.7023 
 
 Surface and Volume Properties
  Accessible surface: 718.214  Positive charged surface: 470.238  Negative charged surface: 241.725  Volume: 397.125
  Hydrophobic surface: 542.321  Hydrophilic surface: 175.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.